Virtual Screening

comments (0) July 12th, 2019     

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alexchem alexchem, member
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The general scheme of a Structure-Based Virtual Screening (SBVS) strategy starts with processing the 3D target structural information of pharmaceutical protein interested. The target structure can be derived from experimental data (X-ray, NMR or neutron scattering spectroscopy), homology modeling, or from Molecular Dynamics (MD) simulations. The identification of ligand binding sites on biological targets is incredibly important. Our expertise evaluates the druggability of the receptor, the choice of binding site, the selection of the most relevant protein structure, incorporating receptor flexibility, suitable assignment of protonation states, and consideration of water molecules in a binding site. Our highly experienced drug design professionals carefully choose the compound library to be screened in the virtual screening (VS) exercise according to the target in question, and preprocess libraries to assign the proper stereochemistry, tautomeric, and protonation states.

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